Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 2Ingredient: 1Reference: 1Target: 12Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10069
- Core Entity Id
- 14357
- Source Entity Count
- 1
- Preferred Name
- Alisol b
- Name En
- Pubchem Id
- 122130448
- Smiles Canonical
- CC(CC(C1C(O1)(C)C)O)C2=C3CC(C4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)O
- Molecular Formula
- C30H48O4
- Molecular Weight
- 472.7100
- Inchikey
- GBJKHDVRXAVITG-UNPOXIGHSA-N
- Inchi
- InChI=1S/C30H48O4/c1-17(15-21(32)25-27(4,5)34-25)18-9-13-29(7)19(18)16-20(31)24-28(6)12-11-23(33)26(2,3)22(28)10-14-30(24,29)8/h17,20-22,24-25,31-32H,9-16H2,1-8H3/t17-,20+,21+,22+,24+,25-,28+,29+,30+/m1/s1
- Isomeric Smiles
- C[C@H](C[C@@H]([C@@H]1C(O1)(C)C)O)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
- Cas Id
- Ob Score
- 34.4730
- Mol Logp
- 5.8401
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.3980
- Polar Surface Area
- 70.0000
- Molecular Volume
- 362.0000
- Alogp
- 5.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Alisol B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Alisol B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Alisol B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Alisol b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alisol b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(5R,8S,9S,10S,11S,14R)-17-[(2R,4S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5R,8S,9S,10S,11S,14R)-17-[(2R,4S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
18649-93-9
Role
alias
Source
HERB_v2
Preferred
No
Name
18649-93-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
Alisol-B
Role
alias
Source
itcmdb_public
Preferred
No
Name
AlisolB
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:81104
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:81104
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2059712
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2059712
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL421220
Role
alias
Source
TCMBank
Preferred
No
Name
Dammar-13(17)-en-3-one, 24,25-epoxy-11,23-dihydroxy-,(8a,9b,11b,14b,23S,24R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Dammar-13(17)-en-3-one, 24,25-epoxy-11,23-dihydroxy-,(8a,9b,11b,14b,23S,24R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
HMS2205K03
Role
alias
Source
TCMBank
Preferred
No
Name
HY-N0805A
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N0805A
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD24369682
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD24369682
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS002473249
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00247506-01
Role
alias
Source
TCMBank
Preferred
No
Name
SMR001397336
Role
alias
Source
TCMBank
Preferred
No
Name
alisol b
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(5R,8S,9S,10S,11S,14R)-17-[(2R,4S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one18649-93-9Alisol-BAlisolBCHEBI:81104CHEMBL2059712CHEMBL421220Dammar-13(17)-en-3-one, 24,25-epoxy-11,23-dihydroxy-,(8a,9b,11b,14b,23S,24R)-HMS2205K03HY-N0805AMFCD24369682MLS002473249NCGC00247506-01SMR001397336
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015143
Npass
NPC198074
Tcmid
893
Tcmsp
MOL000830MOL000853
Sym Map
SMIT03349SMIT14227
Tcm Id
175357034
Pub Chem
1221304481243856291336125041346924111555861715558620189051441442814617391391885284
Tcmbank
TCMBANKIN039963
Etcm Ingredient
Alisol B
Itcmdb Generated
ITX-INGREDIENT-AF119486CBD7
Attributes
Merged source attributes and domain-specific metadata.
Alog P
5
In Ch I
InChI=1S/C30H48O4/c1-17(15-21(32)25-27(4,5)34-25)18-9-13-29(7)19(18)16-20(31)24-28(6)12-11-23(33)26(2,3)22(28)10-14-30(24,29)8/h17,20-22,24-25,31-32H,9-16H2,1-8H3/t17-,20+,21+,22+,24+,25-,28+,29+,30+/m1/s1
Mol Wt
472.7100000000004
Smiles
CC(CC(C1C(O1)(C)C)O)C2=C3CC(C4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)O
37 Flag
37
C Count
30
Mol Log P
5.840100000000008
N Count
0
O Count
4
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
GBJKHDVRXAVITG-UNPOXIGHSA-N
Ob Score
34.47334.47307334.47307308
Suppress
1
Mol2 Path
/TCM_database/4.利水渗湿药(27-27)/1.利水消肿药(11-11)/茯苓/Structure/alisol B.mol2
Num Hdonors
2
Num H Donors
2
Drug Likeness
0.398
Num Hacceptors
4
Isomeric Smiles
C[C@H](C[C@@H]([C@@H]1C(O1)(C)C)O)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
472.78
Num H Acceptors
4
Canonical Smiles
CC(CC(C1C(O1)(C)C)O)C2=C3CC(C4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)O
Herb Alias Names
18649-93-9CHEBI:81104Dammar-13(17)-en-3-one, 24,25-epoxy-11,23-dihydroxy-,(8a,9b,11b,14b,23S,24R)-AlisolBAlisol-BMFCD24369682CHEMBL2059712HY-N0805A(5R,8S,9S,10S,11S,14R)-17-[(2R,4S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
Molecular Weight
472.360
Molecular Volume
362
Molecular Weight
472.7 g/mol
Molecule Formula
C30H48O4
Molecular Formula
C30H48O4
Molecular Formula
C30H48O4
Molecular Formula
C30H48O4
Num Rotatable Bonds
4
Link Ingredient Id
3349.0
Num Rotatable Bonds
4
Molecular Polar Surface Area
70
Fda Maximum Daily Dose (Fdamdd)
0.683
Quantitative Estimate Of Drug Likeness（Qed）
0.398