Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 5Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5421
- Core Entity Id
- 9216
- Source Entity Count
- 1
- Preferred Name
- (3z)-coumaroylhederagenin
- Name En
- Pubchem Id
- 21599996
- Smiles Canonical
- CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC(=O)C=CC6=CC=C(C=C6)O)C)C)C2C1)C)C(=O)O)C
- Molecular Formula
- C39H54O6
- Molecular Weight
- 618.8550
- Inchikey
- BCJLQRJLEJBGFM-DMMZMUBQSA-N
- Inchi
- InChI=1S/C39H54O6/c1-34(2)19-21-39(33(43)44)22-20-37(5)27(28(39)23-34)12-13-30-35(3)17-16-31(36(4,24-40)29(35)15-18-38(30,37)6)45-32(42)14-9-25-7-10-26(41)11-8-25/h7-12,14,28-31,40-41H,13,15-24H2,1-6H3,(H,43,44)/b14-9-/t28-,29+,30+,31-,35-,36-,37+,38+,39-/m0/s1
- Isomeric Smiles
- C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)OC(=O)/C=C\C6=CC=C(C=C6)O
- Cas Id
- Ob Score
- Mol Logp
- 8.1759
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.1750
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(3Z)-Coumaroylhederagenin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(3z)-coumaroylhederagenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(3z)-coumaroylhederagenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3z)-coumaroylhederagenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-10-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-10-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL450311
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL450311
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-10-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acidCHEMBL450311
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009769
Npass
NPC22676
Tcmid
4164
Pub Chem
21599996
Tcmbank
TCMBANKIN038425
Etcm Ingredient
(3Z)-Coumaroylhederagenin
Itcmdb Generated
ITX-INGREDIENT-F4C66CF6BD38
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C39H54O6/c1-34(2)19-21-39(33(43)44)22-20-37(5)27(28(39)23-34)12-13-30-35(3)17-16-31(36(4,24-40)29(35)15-18-38(30,37)6)45-32(42)14-9-25-7-10-26(41)11-8-25/h7-12,14,28-31,40-41H,13,15-24H2,1-6H3,(H,43,44)/b14-9-/t28-,29+,30+,31-,35-,36-,37+,38+,39-/m0/s1
Mol Wt
618.8550000000005
Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC(=O)C=CC6=CC=C(C=C6)O)C)C)C2C1)C)C(=O)O)C
Mol Log P
8.175900000000007
In Ch Ikey
BCJLQRJLEJBGFM-DMMZMUBQSA-N
Mol2 Path
/TCM_database/2007_3d_all/04164.mol2
Reference
3005
Num Hdonors
3
Drug Likeness
0.175
Num Hacceptors
5
Isomeric Smiles
C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)OC(=O)/C=C\C6=CC=C(C=C6)O
Canonical Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC(=O)C=CC6=CC=C(C=C6)O)C)C)C2C1)C)C(=O)O)C
Herb Alias Names
(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-10-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-10-((Z)-3-(4-hydroxyphenyl)prop-2-enoyl)oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acidCHEMBL450311
Molecular Weight
618.390
Molecular Weight
618.8 g/mol
Molecular Formula
C39H54O6
Molecular Formula
C39H54O6
Molecular Formula
C39H54O6
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.876
Quantitative Estimate Of Drug Likeness（Qed）
0.175