Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3929
- Core Entity Id
- 7554
- Source Entity Count
- 1
- Preferred Name
- 3beta,16beta,23-triacetoxyolean-12-en-28-oic acid
- Name En
- Pubchem Id
- 11387939
- Smiles Canonical
- CC(=O)OCC1(C2CCC3(C(C2(CCC1OC(=O)C)C)CC=C4C3(CC(C5(C4CC(CC5)(C)C)C(=O)O)OC(=O)C)C)C)C
- Molecular Formula
- C36H54O8
- Molecular Weight
- 614.8200
- Inchikey
- PRKFEXJCCYJSHL-VOQQBVSSSA-N
- Inchi
- InChI=1S/C36H54O8/c1-21(37)42-20-33(7)26-12-15-34(8)27(32(26,6)14-13-28(33)43-22(2)38)11-10-24-25-18-31(4,5)16-17-36(25,30(40)41)29(44-23(3)39)19-35(24,34)9/h10,25-29H,11-20H2,1-9H3,(H,40,41)/t25-,26+,27+,28-,29-,32-,33-,34+,35+,36+/m0/s1
- Isomeric Smiles
- CC(=O)OC[C@]1([C@@H]2CC[C@@]3([C@@H]([C@]2(CC[C@@H]1OC(=O)C)C)CC=C4[C@]3(C[C@@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)OC(=O)C)C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 6.8892
- Num H Donors
- 1
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2020
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3beta,16beta,23-triacetoxyolean-12-en-28-oic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3beta,16beta,23-triacetoxyolean-12-en-28-oic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3beta,16beta,23-triacetoxyolean-12-en-28-oic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(4aR,5S,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-5,10-diacetyloxy-9-(acetyloxymethyl)-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
(4aR,5S,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-5,10-diacetyloxy-9-(acetyloxymethyl)-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
3beta,16beta,23-triacetoxyolean-12-en-28-oic acid
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50250720
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50250720
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL502468
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL502468
Role
alias
Source
itcmdb_public
Preferred
No
Name
TAO cpd
Role
alias
Source
HERB_v2
Preferred
No
Name
TAO cpd
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(4aR,5S,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-5,10-diacetyloxy-9-(acetyloxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acidBDBM50250720CHEMBL502468TAO cpd
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008033
Npass
NPC23241
Tcm Id
1625299889989
Pub Chem
11387939
Tcmbank
TCMBANKIN027957
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C36H54O8/c1-21(37)42-20-33(7)26-12-15-34(8)27(32(26,6)14-13-28(33)43-22(2)38)11-10-24-25-18-31(4,5)16-17-36(25,30(40)41)29(44-23(3)39)19-35(24,34)9/h10,25-29H,11-20H2,1-9H3,(H,40,41)/t25-,26+,27+,28-,29-,32-,33-,34+,35+,36+/m0/s1
Mol Wt
614.8200000000003
Smiles
CC(=O)OCC1(C2CCC3(C(C2(CCC1OC(=O)C)C)CC=C4C3(CC(C5(C4CC(CC5)(C)C)C(=O)O)OC(=O)C)C)C)C
Mol Log P
6.889200000000008
In Ch Ikey
PRKFEXJCCYJSHL-VOQQBVSSSA-N
Num Hdonors
1
Drug Likeness
0.202
Num Hacceptors
7
Isomeric Smiles
CC(=O)OC[C@]1([C@@H]2CC[C@@]3([C@@H]([C@]2(CC[C@@H]1OC(=O)C)C)CC=C4[C@]3(C[C@@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)OC(=O)C)C)C)C
Canonical Smiles
CC(=O)OCC1(C2CCC3(C(C2(CCC1OC(=O)C)C)CC=C4C3(CC(C5(C4CC(CC5)(C)C)C(=O)O)OC(=O)C)C)C)C
Herb Alias Names
CHEMBL502468TAO cpdBDBM50250720(4aR,5S,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-5,10-diacetyloxy-9-(acetyloxymethyl)-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
Molecular Weight
614.8 g/mol
Molecular Formula
C36H54O8
Molecular Formula
C36H54O8
Num Rotatable Bonds
5