Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 2Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26646
- Core Entity Id
- 32807
- Source Entity Count
- 1
- Preferred Name
- Morellic acid
- Name En
- Pubchem Id
- 101389907
- Smiles Canonical
- CC(=CCC1=C2C(=C(C3=C1OC45C6CC(C=C4C3=O)C(=O)C5(OC6(C)C)CC=C(C)C(=O)O)O)C=CC(O2)(C)C)C
- Molecular Formula
- C33H36O8
- Molecular Weight
- 560.6430
- Inchikey
- COVMVPHACFXMAX-LICLKQGHSA-N
- Inchi
- InChI=1S/C33H36O8/c1-16(2)8-9-20-26-19(11-12-30(4,5)39-26)24(34)23-25(35)21-14-18-15-22-31(6,7)41-32(28(18)36,13-10-17(3)29(37)38)33(21,22)40-27(20)23/h8,10-12,14,18,22,34H,9,13,15H2,1-7H3,(H,37,38)/b17-10+
- Isomeric Smiles
- CC(=CCC1=C2C(=C(C3=C1OC45C6CC(C=C4C3=O)C(=O)C5(OC6(C)C)C/C=C(\C)/C(=O)O)O)C=CC(O2)(C)C)C
- Cas Id
- Ob Score
- 29.5379
- Mol Logp
- 5.5128
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3570
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isomorellic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isomorellic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isomorellic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Morellic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Morellic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Morellic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Morellic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Morellic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
isomorellic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-Morellic Acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Morellic Acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2Z)-4-(12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo(15.4.1.0^(2,15).0^(2,19).0^(4,13).0^(6,11))docosa-4,6(11),9,12,15-pentaen-19-yl)-2-methylbut-2-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2Z)-4-[12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0^{2,15}.0^{2,19}.0^{4,13}.0^{6,11}]docosa-4,6(11),9,12,15-pentaen-19-yl]-2-methylbut-2-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-4-[(1S,2S,17S,19R)-12-Hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-4-[(1S,2S,17S,19R)-12-Hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Butenoic acid, 2-methyl-4-[3a,4,5,7-tetrahydro-8-hydroxy-3,3,11,11-tetramethyl-13-(3-methyl-2-butenyl)-7,15-dioxo-1,5-methano-1H,3H,11H-furo[3,4-g]pyrano[3,2-b]xanthen-1-yl]-, [1.alpha.(Z),3a.alpha.,5.beta.,14aS*]-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Butenoic acid, 2-methyl-4-[3a,4,5,7-tetrahydro-8-hydroxy-3,3,11,11-tetramethyl-13-(3-methyl-2-butenyl)-7,15-dioxo-1,5-methano-1H,3H,11H-furo[3,4-g]pyrano[3,2-b]xanthen-1-yl]-, [1.alpha.(Z),3a.alpha.,5.beta.,14aS*]-
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[(1S,2R,17R,19R)-12-Hydroxy-8,8,20,20-tetramethyl-5-(3-methylbut-2-enyl)-14,22-dioxo-3,7,21-trioxahexacyclo[15.4.1.0.0.0.0]docosa-4(13),5,9,11,15-pentaenyl](2Z)-2-methylbut-2-enoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
5262-69-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
5262-69-1
Role
alias
Source
HERB_v2
Preferred
No
Name
5304-71-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
5304-71-2
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040760149
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040760149
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1765391
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1765391
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3809573
Role
alias
Source
TCMBank
Preferred
No
Name
Crotonic acid, 2-methyl-4-[3a,4,5,7-tetrahydro-8-hydroxy-3,3,11,11-tetramethyl-13-(3-methyl-2-butenyl)-7,15-dioxo-1,5-methano-1H,3H,11H-furo[3,4-g]pyrano[3,2-b]xanthen-1-yl]-, stereoisomer
Role
alias
Source
HERB_v2
Preferred
No
Name
Crotonic acid, 2-methyl-4-[3a,4,5,7-tetrahydro-8-hydroxy-3,3,11,11-tetramethyl-13-(3-methyl-2-butenyl)-7,15-dioxo-1,5-methano-1H,3H,11H-furo[3,4-g]pyrano[3,2-b]xanthen-1-yl]-, stereoisomer
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-55636
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-55636
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-64555
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-64555
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-7500
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-7500
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N4094
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N4094
Role
alias
Source
HERB_v2
Preferred
No
Name
Isomorellate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isomorellate
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-784474
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC784474
Role
alias
Source
HERB_v2
Preferred
No
Name
isomorellicacid
Role
alias
Source
TCMBank
Preferred
No
Name
morellicacid
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Isomorellic acid(-)-Morellic Acid(2Z)-4-(12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo(15.4.1.0^(2,15).0^(2,19).0^(4,13).0^(6,11))docosa-4,6(11),9,12,15-pentaen-19-yl)-2-methylbut-2-enoic acid(2Z)-4-[12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0^{2,15}.0^{2,19}.0^{4,13}.0^{6,11}]docosa-4,6(11),9,12,15-pentaen-19-yl]-2-methylbut-2-enoic acid(Z)-4-[(1S,2S,17S,19R)-12-Hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid2-Butenoic acid, 2-methyl-4-[3a,4,5,7-tetrahydro-8-hydroxy-3,3,11,11-tetramethyl-13-(3-methyl-2-butenyl)-7,15-dioxo-1,5-methano-1H,3H,11H-furo[3,4-g]pyrano[3,2-b]xanthen-1-yl]-, [1.alpha.(Z),3a.alpha.,5.beta.,14aS*]-4-[(1S,2R,17R,19R)-12-Hydroxy-8,8,20,20-tetramethyl-5-(3-methylbut-2-enyl)-14,22-dioxo-3,7,21-trioxahexacyclo[15.4.1.0.0.0.0]docosa-4(13),5,9,11,15-pentaenyl](2Z)-2-methylbut-2-enoic acid5262-69-15304-71-2AKOS040760149CHEMBL1765391CHEMBL3809573Crotonic acid, 2-methyl-4-[3a,4,5,7-tetrahydro-8-hydroxy-3,3,11,11-tetramethyl-13-(3-methyl-2-butenyl)-7,15-dioxo-1,5-methano-1H,3H,11H-furo[3,4-g]pyrano[3,2-b]xanthen-1-yl]-, stereoisomerDA-55636DA-64555FS-7500HY-N4094IsomorellateNSC-784474NSC784474isomorellicacidmorellicacid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030948HBIN035740
Npass
NPC186941NPC47634
Tcmid
11537149593136131704
Tcmsp
MOL003863
Sym Map
SMIT05873SMIT19387
Pub Chem
1013899071025335621607825153198935366120545802505505879915833
Tcmbank
TCMBANKIN030981TCMBANKIN045287
Etcm Ingredient
Isomorellic acidMorellic acid
Itcmdb Generated
ITX-INGREDIENT-0AE7C2BCE107ITX-INGREDIENT-586158571DE4
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C33H36O8/c1-16(2)8-9-20-26-19(11-12-30(4,5)39-26)24(34)23-25(35)21-14-18-15-22-31(6,7)41-32(28(18)36,13-10-17(3)29(37)38)33(21,22)40-27(20)23/h8,10-12,14,18,22,34H,9,13,15H2,1-7H3,(H,37,38)/b17-10+InChI=1S/C33H36O8/c1-16(2)8-9-20-26-19(11-12-30(4,5)39-26)24(34)23-25(35)21-14-18-15-22-31(6,7)41-32(28(18)36,13-10-17(3)29(37)38)33(21,22)40-27(20)23/h8,10-12,14,18,22,34H,9,13,15H2,1-7H3,(H,37,38)/b17-10-/t18-,22+,32+,33-/m1/s1
Mol Wt
560.6430000000003
Smiles
CC(=CCC1=C2C(=C(C3=C1OC45C6CC(C=C4C3=O)C(=O)C5(OC6(C)C)CC=C(C)C(=O)O)O)C=CC(O2)(C)C)C
Mol Log P
5.512800000000006
Version
v1,v2
In Ch Ikey
COVMVPHACFXMAX-LICLKQGHSA-NCOVMVPHACFXMAX-OYNOKLRGSA-N
Ob Score
29.53792629.5379261329.538
Suppress
1
Mol2 Path
/TCM_database/2003_3d_all/4465.mol2
Reference
6
Num Hdonors
2
Drug Likeness
0.357
Num Hacceptors
7
Isomeric Smiles
CC(=CCC1=C2C(=C(C3=C1OC45C6CC(C=C4C3=O)C(=O)C5(OC6(C)C)C/C=C(\C)/C(=O)O)O)C=CC(O2)(C)C)CCC(=CCC1=C2C(=C(C3=C1O[C@@]45[C@H]6C[C@@H](C=C4C3=O)C(=O)[C@@]5(OC6(C)C)C/C=C(/C)\C(=O)O)O)C=CC(O2)(C)C)C
Molecule Weight
560.69
Canonical Smiles
CC(=CCC1=C2C(=C(C3=C1OC45C6CC(C=C4C3=O)C(=O)C5(OC6(C)C)CC=C(C)C(=O)O)O)C=CC(O2)(C)C)C
Herb Alias Names
5262-69-12-Butenoic acid, 2-methyl-4-[3a,4,5,7-tetrahydro-8-hydroxy-3,3,11,11-tetramethyl-13-(3-methyl-2-butenyl)-7,15-dioxo-1,5-methano-1H,3H,11H-furo[3,4-g]pyrano[3,2-b]xanthen-1-yl]-, [1.alpha.(Z),3a.alpha.,5.beta.,14aS*]-Crotonic acid, 2-methyl-4-[3a,4,5,7-tetrahydro-8-hydroxy-3,3,11,11-tetramethyl-13-(3-methyl-2-butenyl)-7,15-dioxo-1,5-methano-1H,3H,11H-furo[3,4-g]pyrano[3,2-b]xanthen-1-yl]-, stereoisomerIsomorellateCrotonic acid, 2-methyl-4-(3a,4,5,7-tetrahydro-8-hydroxy-3,3,11,11-tetramethyl-13-(3-methyl-2-butenyl)-7,15-dioxo-1,5-methano-1H,3H,11H-furo(3,4-g)pyrano(3,2-b)xanthen-1-yl)-, stereoisomer(2Z)-4-(12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo(15.4.1.0^(2,15).0^(2,19).0^(4,13).0^(6,11))docosa-4,6(11),9,12,15-pentaen-19-yl)-2-methylbut-2-enoic acid(2Z)-4-[12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0^{2,15}.0^{2,19}.0^{4,13}.0^{6,11}]docosa-4,6(11),9,12,15-pentaen-19-yl]-2-methylbut-2-enoic acidFS-7500DA-64555
Molecular Weight
560.240
Molecular Weight
560.6 g/mol
Molecular Formula
C33H36O8
Molecular Formula
C33H36O8
Molecular Formula
C33H36O8
Num Rotatable Bonds
5
Link Ingredient Id
5873.0
Fda Maximum Daily Dose (Fdamdd)
0.9160.924
Quantitative Estimate Of Drug Likeness（Qed）
0.462