Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13790
- Core Entity Id
- 18498
- Source Entity Count
- 1
- Preferred Name
- Carpesterol
- Name En
- Pubchem Id
- 21155918
- Smiles Canonical
- CCC(CC(C(C)C1CCC2C1(CCC3C2=CC(=O)C4C3(CCC(C4C)OC(=O)C5=CC=CC=C5)C)C)O)C(C)C
- Molecular Formula
- C37H54O4
- Molecular Weight
- 562.8350
- Inchikey
- PQWWCRLPWBAFIP-PRQOAQHDSA-N
- Inchi
- InChI=1S/C37H54O4/c1-8-25(22(2)3)20-31(38)23(4)28-14-15-29-27-21-32(39)34-24(5)33(41-35(40)26-12-10-9-11-13-26)17-19-37(34,7)30(27)16-18-36(28,29)6/h9-13,21-25,28-31,33-34,38H,8,14-20H2,1-7H3/t23-,24+,25+,28+,29-,30-,31+,33-,34+,36+,37+/m0/s1
- Isomeric Smiles
- CC[C@H](C[C@H]([C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC(=O)[C@@H]4[C@@]3(CC[C@@H]([C@H]4C)OC(=O)C5=CC=CC=C5)C)C)O)C(C)C
- Cas Id
- 31077-78-8
- Ob Score
- Mol Logp
- 8.2853
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.3240
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Carpesterol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Carpesterol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Carpesterol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
carpesterol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CHEMBL447731
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL447731
Role
alias
Source
HERB_v2
Preferred
No
Name
[(3S,4S,5S,9R,10R,13R,14R,17R)-17-[(2S,3R,5R)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-4,10,13-trimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(3S,4S,5S,9R,10R,13R,14R,17R)-17-[(2S,3R,5R)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-4,10,13-trimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEMBL447731[(3S,4S,5S,9R,10R,13R,14R,17R)-17-[(2S,3R,5R)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-4,10,13-trimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate
Cross References
Trusted external identifiers retained for this final record.
Cas
31077-78-8
Herb
HBIN019771
Npass
NPC203486
Tcmid
3221
Tcm Id
5880
Pub Chem
21155918
Tcmbank
TCMBANKIN015790
Etcm Ingredient
Carpesterol
Itcmdb Generated
ITX-INGREDIENT-D910A96BBC01
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C37H54O4/c1-8-25(22(2)3)20-31(38)23(4)28-14-15-29-27-21-32(39)34-24(5)33(41-35(40)26-12-10-9-11-13-26)17-19-37(34,7)30(27)16-18-36(28,29)6/h9-13,21-25,28-31,33-34,38H,8,14-20H2,1-7H3/t23-,24+,25+,28+,29-,30-,31+,33-,34+,36+,37+/m0/s1
Mol Wt
562.8350000000003
Cas Id
31077-78-8
Smiles
CCC(CC(C(C)C1CCC2C1(CCC3C2=CC(=O)C4C3(CCC(C4C)OC(=O)C5=CC=CC=C5)C)C)O)C(C)C
Mol Log P
8.285300000000008
In Ch Ikey
PQWWCRLPWBAFIP-PRQOAQHDSA-N
Num Hdonors
1
Drug Likeness
0.324
Num Hacceptors
4
Isomeric Smiles
CC[C@H](C[C@H]([C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC(=O)[C@@H]4[C@@]3(CC[C@@H]([C@H]4C)OC(=O)C5=CC=CC=C5)C)C)O)C(C)C
Canonical Smiles
CCC(CC(C(C)C1CCC2C1(CCC3C2=CC(=O)C4C3(CCC(C4C)OC(=O)C5=CC=CC=C5)C)C)O)C(C)C
Herb Alias Names
CHEMBL447731[(3S,4S,5S,9R,10R,13R,14R,17R)-17-[(2S,3R,5R)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-4,10,13-trimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate
Molecular Weight
562.400
Molecular Weight
562.82
Molecular Formula
C37H54O4
Molecular Formula
C37H54O4
Molecular Formula
C37H54O4
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.362
Quantitative Estimate Of Drug Likeness（Qed）
0.255