Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Trial: 1Herb: 7Ingredient: 1Reference: 4Target: 15Links: 27
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10073
- Core Entity Id
- 14362
- Source Entity Count
- 1
- Preferred Name
- Abk
- Name En
- Pubchem Id
- 138756747
- Smiles Canonical
- C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@]([H])([C@@]([H])(O[H])C([H])([H])C(=C([C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])([C@@]2([H])OC2(C([H])([H])[H])C([H])([H])[H])OC(C([H])([H])[H])=O)C( [H])([H])C3([H])[H])[C@]34C([H])([H])[H])[C@]4(C([H])([H])[H])C([H])([H])C5([H])[H])[C@]5([H])C(C([H])([H])[H])(C([H])([H])[H])C1=O
- Molecular Formula
- C15H20O4
- Molecular Weight
- 264.3210
- Inchikey
- JLIDBLDQVAYHNE-QHFMCZIYSA-N
- Inchi
- InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m0/s1
- Isomeric Smiles
- CC1=CC(=O)CC([C@@]1(/C=C/C(=C\C(=O)O)/C)O)(C)C
- Cas Id
- 19865-76-0
- Ob Score
- 31.7880
- Mol Logp
- 2.2499
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.2610
- Polar Surface Area
- 76.0000
- Molecular Volume
- 395.0000
- Alogp
- 5.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(-)-Aba
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Abk
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Abscisin Ii
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Alisol,B,23-Acetate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
[(1S,3R)-1-[(2R)-3,3-Dimethyloxiran-2-Yl]-3-[(5R,8S,9S,10S,11S,14R)-11-Hydroxy-4,4,8,10,14-Pentamethyl-3-Oxo-1,2,5,6,7,9,11,12,15,16-Decahydrocyclopenta[A]Phenanthren-17-Yl]Butyl] Acetate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(-)-ABA
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-Aba
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(-)-aba
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(-)-aba
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
ABK
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Abk
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Abk
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Abk
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Abscisin Ii
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Abscisin ii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Abscisin ii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alisol B Monoacetate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Alisol B monoacetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Alisol B monoacetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Alisol b 23-acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alisol b 23-acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alisol b monoacetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alisol b monoacetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alisol b; 23-ac
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alisol b; 23-ac
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alisol,B,23-Acetate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
[(1S,3R)-1-[(2R)-3,3-Dimethyloxiran-2-Yl]-3-[(5R,8S,9S,10S,11S,14R)-11-Hydroxy-4,4,8,10,14-Pentamethyl-3-Oxo-1,2,5,6,7,9,11,12,15,16-Decahydrocyclopenta[A]Phenanthren-17-Yl]Butyl] Acetate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
[(1S,3R)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]butyl] acetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
[(1S,3R)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]butyl] acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
[(1s,3r)-1-[(2r)-3,3-dimethyloxiran-2-yl]-3-[(5r,8s,9s,10s,11s,14r)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]butyl] acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
[(1s,3r)-1-[(2r)-3,3-dimethyloxiran-2-yl]-3-[(5r,8s,9s,10s,11s,14r)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]butyl] acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
abscisin ii
Role
preferred
Source
TCMBank
Preferred
Yes
Name
alisol B 23-acetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
alisol b; 23-ac
Role
preferred
Source
TCMBank
Preferred
Yes
Name
alisol,b,23-acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
泽泻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZE XIE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Oriental Waterplantain
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-2-cis,4-trans-abscisic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(+)-Abscisate
Role
alias
Source
TCMBank
Preferred
No
Name
(+)-Abscisate
Role
alias
Source
SymMap_v2
Preferred
No
Name
(+)-Abscisic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(+)-S-ABA(1-)
Role
alias
Source
SymMap_v2
Preferred
No
Name
(+)-S-ABA(1-)
Role
alias
Source
TCMBank
Preferred
No
Name
(+)-cis,trans-Abscisic Acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-(R)-Abscisic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-(cis,Trans)-abscisic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Abscisic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Abscisic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,3R)-1-((R)-3,3-DIMETHYLOXIRAN-2-YL)-3-((5R,8S,9S,10S,11S,14R)-11-HYDROXY-4,4,8,10,14-PENTAMETHYL-3-OXO-2,3,4,5,6,7,8,9,10,11,12,14,15,16-TETRADECAHYDRO-1H-CYCLOPENTA(A)PHENANTHREN-17-YL)BUTYL
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,3R)-1-((R)-3,3-DIMETHYLOXIRAN-2-YL)-3-((5R,8S,9S,10S,11S,14R)-11-HYDROXY-4,4,8,10,14-PENTAMETHYL-3-OXO-2,3,4,5,6,7,8,9,10,11,12,14,15,16-TETRADECAHYDRO-1H-CYCLOPENTA(A)PHENANTHREN-17-YL)BUTYL
Role
alias
Source
HERB_v2
Preferred
No
Name
(2Z,4E)-3-methyl-5-[(1S)-2,6,6-trimethyl-1-oxidanyl-4-oxidanylidene-cyclohex-2-en-1-yl]penta-2,4-dienoate
Role
alias
Source
SymMap_v2
Preferred
No
Name
(2Z,4E)-3-methyl-5-[(1S)-2,6,6-trimethyl-1-oxidanyl-4-oxidanylidene-cyclohex-2-en-1-yl]penta-2,4-dienoate
Role
alias
Source
TCMBank
Preferred
No
Name
(2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2Z,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxo-1-cyclohex-2-enyl]-3-methylpenta-2,4-dienoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2Z,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2Z,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2Z,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2Z,4E)-5-[(1R)-1-hydroxy-4-keto-2,6,6-trimethyl-1-cyclohex-2-enyl]-3-methyl-penta-2,4-dienoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxo-1-cyclohex-2-enyl]-3-methylpenta-2,4-dienoate
Role
alias
Source
SymMap_v2
Preferred
No
Name
(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxo-1-cyclohex-2-enyl]-3-methylpenta-2,4-dienoate
Role
alias
Source
TCMBank
Preferred
No
Name
(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxo-1-cyclohex-2-enyl]-3-methylpenta-2,4-dienoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
Role
alias
Source
TCMBank
Preferred
No
Name
(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
Role
alias
Source
SymMap_v2
Preferred
No
Name
(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2Z,4E)-5-[(1S)-1-hydroxy-4-keto-2,6,6-trimethyl-1-cyclohex-2-enyl]-3-methyl-penta-2,4-dienoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(7E,9Z)-(6R)-6-hydroxy-3-oxo-11-apo-epsilon-caroten-11-oic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(7E,9Z)-(6S)-6-hydroxy-3-oxo-11-apo-epsilon-caroten-11-oate
Role
alias
Source
SymMap_v2
Preferred
No
Name
(7E,9Z)-(6S)-6-hydroxy-3-oxo-11-apo-epsilon-caroten-11-oate
Role
alias
Source
TCMBank
Preferred
No
Name
(7E,9Z)-(6S)-6-hydroxy-3-oxo-11-apo-epsilon-caroten-11-oic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(R)-5-(1-Hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methyl-(2Z,4E)-pentadienoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(R)-abscisic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-abscisic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-(+)-Abscisic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-(+)-Abscisic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-(+)-Abscisic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-5-(1-Hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-(2Z,4E)-pentadienoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(S-(Z,E))-5-(1-Hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(−)-cis,trans-Abscisic acid
Role
alias
Source
TCMBank
Preferred
No
Name
00012_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
11-hydroxy-24,25-epoxy-3-oxoprotost-13(17)-en-23-yl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
11-hydroxy-24,25-epoxy-3-oxoprotost-13(17)-en-23-yl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
14398-53-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
14398-53-9
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4-Pentadienoic acid, 5-(1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-, (S-(Z,E))-
Role
alias
Source
TCMBank
Preferred
No
Name
2,4-pentadienoic acid, 5-(1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-, (2Z,4E)-
Role
alias
Source
TCMBank
Preferred
No
Name
2-cis,4-trans-Abscisic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-cis,4-trans-Abscisic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-cis-(+)-abscisate
Role
alias
Source
TCMBank
Preferred
No
Name
2-cis-ABA
Role
alias
Source
TCMBank
Preferred
No
Name
2-cis-ABA
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-cis-abscisate
Role
alias
Source
SymMap_v2
Preferred
No
Name
21293-29-8
Role
alias
Source
HERB_v2
Preferred
No
Name
21293-29-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
21293-29-8
Role
alias
Source
TCMBank
Preferred
No
Name
23-acetylalisol B
Role
alias
Source
HERB_v2
Preferred
No
Name
23-acetylalisol B
Role
alias
Source
itcmdb_public
Preferred
No
Name
25637-96-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
25637-96-1
Role
alias
Source
HERB_v2
Preferred
No
Name
26575-95-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
26575-95-1
Role
alias
Source
HERB_v2
Preferred
No
Name
3kb3
Role
alias
Source
SymMap_v2
Preferred
No
Name
3kb3
Role
alias
Source
TCMBank
Preferred
No
Name
5-(1-hydroxy-2,6,6-trimethyl-4-oxo-cyclohex-2-enyl)-3-methyl-penta-2,4-dienoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
72Y3NE3ZV8
Role
alias
Source
itcmdb_public
Preferred
No
Name
72Y3NE3ZV8
Role
alias
Source
HERB_v2
Preferred
No
Name
8alpha,9beta,14beta-Dammar-13(17)-en-3-one, 24,25-epoxy-11beta,23-dihydroxy-, monoacetate
Role
alias
Source
HERB_v2
Preferred
No
Name
8alpha,9beta,14beta-Dammar-13(17)-en-3-one, 24,25-epoxy-11beta,23-dihydroxy-, monoacetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
A4906_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
A808104
Role
alias
Source
TCMBank
Preferred
No
Name
A808104
Role
alias
Source
SymMap_v2
Preferred
No
Name
A8451_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
ABA
Role
alias
Source
HERB_v2
Preferred
No
Name
ABA
Role
alias
Source
itcmdb_public
Preferred
No
Name
ABA
Role
alias
Source
TCMBank
Preferred
No
Name
AC1OIEVT
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1OIEVT
Role
alias
Source
TCMBank
Preferred
No
Name
Abscisic acid, (-)-(2Z,4E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Abscisic acid, (-)-(2Z,4E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Abscisin II
Role
alias
Source
TCMBank
Preferred
No
Name
Abscisin II
Role
alias
Source
itcmdb_public
Preferred
No
Name
Abscisin II
Role
alias
Source
HERB_v2
Preferred
No
Name
Acide abscisique [French]
Role
alias
Source
TCMBank
Preferred
No
Name
Alisol B (23-acetate)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Alisol B 23-acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Alisol B acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Alisol B acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Alisol B monoacetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Alisol B monoacetate
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 2698956
Role
alias
Source
TCMBank
Preferred
No
Name
C06082
Role
alias
Source
TCMBank
Preferred
No
Name
C11060
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:2365
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:28937
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:37569
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:37569
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEMBL4535717
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4535717
Role
alias
Source
HERB_v2
Preferred
No
Name
Dammar-13(17)-en-3-one, 24,25-epoxy-11,23-dihydroxy-, monoacetate, (8alpha,9beta,11beta,14beta,23S,24R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Dammar-13(17)-en-3-one, 24,25-epoxy-11,23-dihydroxy-, monoacetate, (8alpha,9beta,11beta,14beta,23S,24R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dormin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dormin
Role
alias
Source
HERB_v2
Preferred
No
Name
Dormin (VAN)
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 244-319-5
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 146877
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 148832
Role
alias
Source
TCMBank
Preferred
No
Name
PBI-145
Role
alias
Source
HERB_v2
Preferred
No
Name
PBI-145
Role
alias
Source
itcmdb_public
Preferred
No
Name
SMP2_000105
Role
alias
Source
TCMBank
Preferred
No
Name
[(1S,3R)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]butyl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,3R)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]butyl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S,3R)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]butyl] ethanoate
Role
alias
Source
TCMBank
Preferred
No
Name
acetic acid [(1S,3R)-1-[(2R)-3,3-dimethyl-2-oxiranyl]-3-[(5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]butyl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
acetic acid [(1S,3R)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(5R,8S,9S,10S,11S,14R)-11-hydroxy-3-keto-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]butyl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
alisol b monoacetate
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-AbaAbscisin IiAlisol,B,23-Acetate[(1S,3R)-1-[(2R)-3,3-Dimethyloxiran-2-Yl]-3-[(5R,8S,9S,10S,11S,14R)-11-Hydroxy-4,4,8,10,14-Pentamethyl-3-Oxo-1,2,5,6,7,9,11,12,15,16-Decahydrocyclopenta[A]Phenanthren-17-Yl]Butyl] AcetateAlisol B MonoacetateAlisol b 23-acetateAlisol b; 23-ac泽泻ZE XIEOriental Waterplantain(+)-2-cis,4-trans-abscisic acid(+)-Abscisate(+)-Abscisic acid(+)-S-ABA(1-)(+)-cis,trans-Abscisic Acid(-)-(R)-Abscisic acid(-)-(cis,Trans)-abscisic acid(-)-Abscisic acid(1S,3R)-1-((R)-3,3-DIMETHYLOXIRAN-2-YL)-3-((5R,8S,9S,10S,11S,14R)-11-HYDROXY-4,4,8,10,14-PENTAMETHYL-3-OXO-2,3,4,5,6,7,8,9,10,11,12,14,15,16-TETRADECAHYDRO-1H-CYCLOPENTA(A)PHENANTHREN-17-YL)BUTYL(2Z,4E)-3-methyl-5-[(1S)-2,6,6-trimethyl-1-oxidanyl-4-oxidanylidene-cyclohex-2-en-1-yl]penta-2,4-dienoate(2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid(2Z,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxo-1-cyclohex-2-enyl]-3-methylpenta-2,4-dienoic acid(2Z,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid(2Z,4E)-5-[(1R)-1-hydroxy-4-keto-2,6,6-trimethyl-1-cyclohex-2-enyl]-3-methyl-penta-2,4-dienoic acid(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxo-1-cyclohex-2-enyl]-3-methylpenta-2,4-dienoate(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxo-1-cyclohex-2-enyl]-3-methylpenta-2,4-dienoic acid(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid(2Z,4E)-5-[(1S)-1-hydroxy-4-keto-2,6,6-trimethyl-1-cyclohex-2-enyl]-3-methyl-penta-2,4-dienoic acid(7E,9Z)-(6R)-6-hydroxy-3-oxo-11-apo-epsilon-caroten-11-oic acid(7E,9Z)-(6S)-6-hydroxy-3-oxo-11-apo-epsilon-caroten-11-oate(7E,9Z)-(6S)-6-hydroxy-3-oxo-11-apo-epsilon-caroten-11-oic acid(R)-5-(1-Hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methyl-(2Z,4E)-pentadienoic acid(R)-abscisic acid(S)-(+)-Abscisic acid(S)-5-(1-Hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-(2Z,4E)-pentadienoic acid(S-(Z,E))-5-(1-Hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid(−)-cis,trans-Abscisic acid00012_FLUKA11-hydroxy-24,25-epoxy-3-oxoprotost-13(17)-en-23-yl acetate14398-53-92,4-Pentadienoic acid, 5-(1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-, (S-(Z,E))-2,4-pentadienoic acid, 5-(1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-, (2Z,4E)-2-cis,4-trans-Abscisic acid2-cis-(+)-abscisate2-cis-ABA2-cis-abscisate21293-29-823-acetylalisol B25637-96-126575-95-13kb35-(1-hydroxy-2,6,6-trimethyl-4-oxo-cyclohex-2-enyl)-3-methyl-penta-2,4-dienoic acid72Y3NE3ZV88alpha,9beta,14beta-Dammar-13(17)-en-3-one, 24,25-epoxy-11beta,23-dihydroxy-, monoacetateA4906_SIGMAA808104A8451_SIGMAABAAC1OIEVTAbscisic acid, (-)-(2Z,4E)-Acide abscisique [French]Alisol B (23-acetate)Alisol B acetateBRN 2698956C06082C11060CHEBI:2365CHEBI:28937CHEBI:37569CHEMBL4535717Dammar-13(17)-en-3-one, 24,25-epoxy-11,23-dihydroxy-, monoacetate, (8alpha,9beta,11beta,14beta,23S,24R)-DorminDormin (VAN)EINECS 244-319-5InChI=1/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7NSC 146877NSC 148832PBI-145SMP2_000105[(1S,3R)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]butyl] ethanoateacetic acid [(1S,3R)-1-[(2R)-3,3-dimethyl-2-oxiranyl]-3-[(5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]butyl] esteracetic acid [(1S,3R)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(5R,8S,9S,10S,11S,14R)-11-hydroxy-3-keto-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]butyl] ester
Cross References
Trusted external identifiers retained for this final record.
Cas
19865-76-021293-29-826575-95-1
Hit
C0737
Herb
HBIN003247HBIN014213HBIN014230HBIN014271HBIN015147HBIN015149HBIN015150HBIN015151
Npass
NPC102630NPC225665NPC3165
Tcmid
24343894
Tcmsp
MOL000831MOL000832MOL000855MOL000862MOL005432MOL005455
Sym Map
SMIT02100SMIT03350SMIT03351SMIT03372SMIT07191SMIT07208SMIT14228
Tcm Id
11435175361946121474214752147670307257
Pub Chem
13875674713906623714036809140368112872913058352808965375199537520057026096437327251168
Tcmbank
TCMBANKIN000846TCMBANKIN001241TCMBANKIN002956TCMBANKIN019021TCMBANKIN031049TCMBANKIN031911TCMBANKIN036135TCMBANKIN037809TCMBANKIN051700
Etcm Ingredient
Alisol B monoacetate[(1S,3R)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]butyl] acetatealisol B 23-acetate
Itcmdb Generated
ITX-INGREDIENT-6A9E1B49B82FITX-INGREDIENT-9FA2B5C5B8A5ITX-INGREDIENT-BCABB2BD3714ITX-INGREDIENT-ED1A78249B13
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
5
In Ch I
InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m0/s1InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1InChI=1S/C32H50O5/c1-18(16-23(36-19(2)33)27-29(5,6)37-27)20-10-14-31(8)21(20)17-22(34)26-30(7)13-12-25(35)28(3,4)24(30)11-15-32(26,31)9/h18,22-24,26-27,34H,10-17H2,1-9H3/t18-,22+,23+,24+,26+,27+,30+,31+,32+/m1/s1InChI=1S/C32H50O5/c1-18(16-23(36-19(2)33)27-29(5,6)37-27)20-10-14-31(8)21(20)17-22(34)26-30(7)13-12-25(35)28(3,4)24(30)11-15-32(26,31)9/h18,22-24,26-27,34H,10-17H2,1-9H3/t18-,22+,23+,24+,26+,27-,30+,31+,32+/m1/s1
Mol Wt
264.321514.7470000000005
Cas Id
19865-76-0
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@]([H])([C@@]([H])(O[H])C([H])([H])C(=C([C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])([C@@]2([H])OC2(C([H])([H])[H])C([H])([H])[H])OC(C([H])([H])[H])=O)C(
[H])([H])C3([H])[H])[C@]34C([H])([H])[H])[C@]4(C([H])([H])[H])C([H])([H])C5([H])[H])[C@]5([H])C(C([H])([H])[H])(C([H])([H])[H])C1=OCC(CC(C1C(O1)(C)C)OC(=O)C)C2=C3CC(C4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)OCC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)CCC1=CC(=O)CC(C1(C=CC(=CC(=O)[O-])C)O)(C)C
37 Flag
37
C Count
32
Mol Log P
2.24996.410900000000009
N Count
0
O Count
5
P Count
0
S Count
0
Version
v1v1,v2
In Ch Ikey
JLIDBLDQVAYHNE-QHFMCZIYSA-NJLIDBLDQVAYHNE-YKALOCIXSA-NNLOAQXKIIGTTRE-GLHMJAHESA-NNLOAQXKIIGTTRE-JSWHPQHOSA-N
Ob Score
31.78831.78849731.7884974132.51632.51621632.5162160135.57635.57623635.5762362163.67263.67222163.67222113
Suppress
01
Tcm Name
泽泻
Tcm Name2
ZE XIE
Mol2 Path
/TCM_database/2003_3d_all/285.mol2/TCM_database/4.利水渗湿药(27-27)/1.利水消肿药(11-11)/茯苓/Structure/alisol B 23-acetate.mol2
Reference
6, 1661, 1663, 1665, 1666, 5501;6
Num Hdonors
12
Tcm Name En
Oriental Waterplantain
Num H Donors
1
Drug Likeness
0.2610.605
Num Hacceptors
35
Isomeric Smiles
CC1=CC(=O)CC([C@@]1(/C=C/C(=C\C(=O)O)/C)O)(C)CCC1=CC(=O)CC([C@]1(/C=C/C(=C\C(=O)O)/C)O)(C)CC[C@H](C[C@@H]([C@@H]1C(O1)(C)C)OC(=O)C)C2=C3C[C@@H]([C@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@@]4([C@]3(CC2)C)C)(C)C)C)OC[C@H](C[C@@H]([C@H]1C(O1)(C)C)OC(=O)C)C2=C3C[C@@H]([C@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@@]4([C@]3(CC2)C)C)(C)C)C)O
Molecule Weight
264.35446.74514.82
Num H Acceptors
5
Canonical Smiles
CC(CC(C1C(O1)(C)C)OC(=O)C)C2=C3CC(C4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)OCC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C
Herb Alias Names
Alisol B 23-acetate26575-95-1Alisol B (23-acetate)Alisol B acetateCHEMBL453571723-acetylalisol B72Y3NE3ZV8Alisol B monoacetate(1S,3R)-1-((R)-3,3-DIMETHYLOXIRAN-2-YL)-3-((5R,8S,9S,10S,11S,14R)-11-HYDROXY-4,4,8,10,14-PENTAMETHYL-3-OXO-2,3,4,5,6,7,8,9,10,11,12,14,15,16-TETRADECAHYDRO-1H-CYCLOPENTA(A)PHENANTHREN-17-YL)BUTYL
Molecular Weight
514.370573.380
Molecular Volume
395
Molecular Weight
263.31 g/mol264.32264.32 g/mol514.74
Molecule Formula
C32H50O5
Molecular Formula
C32H50O5C34H53O7-
Molecular Formula
C15H19O4-C15H20O4C32H50O5
Molecular Formula
C15H20O4C32H50O5
Num Rotatable Bonds
35
Link Ingredient Id
3350.0
Num Rotatable Bonds
6
Molecular Polar Surface Area
76
Fda Maximum Daily Dose (Fdamdd)
0.6360.674
Quantitative Estimate Of Drug Likeness（Qed）
0.261