Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 2Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13711
- Core Entity Id
- 18411
- Source Entity Count
- 1
- Preferred Name
- Capitasterone
- Name En
- Pubchem Id
- 101297626
- Smiles Canonical
- CCC1CC(OC(=O)C1C)C(C)(C2CCC3(C2(CCC4C3=CC(=O)C5C4(CC(C(C5)O)O)C)C)O)O
- Molecular Formula
- C29H44O7
- Molecular Weight
- 504.6640
- Inchikey
- GGAHWMQNGYKGTF-KPFQKXPQSA-N
- Inchi
- InChI=1S/C29H44O7/c1-6-16-11-24(36-25(33)15(16)2)28(5,34)23-8-10-29(35)18-12-20(30)19-13-21(31)22(32)14-26(19,3)17(18)7-9-27(23,29)4/h12,15-17,19,21-24,31-32,34-35H,6-11,13-14H2,1-5H3/t15?,16?,17-,19-,21+,22-,23-,24+,26+,27+,28+,29+/m0/s1
- Isomeric Smiles
- CCC1C[C@@H](OC(=O)C1C)[C@@](C)([C@H]2CC[C@@]3([C@@]2(CC[C@H]4C3=CC(=O)[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O)O)C)C)O)O
- Cas Id
- 20835-65-8
- Ob Score
- 17.0498
- Mol Logp
- 2.9198
- Num H Donors
- 4
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4360
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Capitasterone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Capitasterone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Capitasterone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Capitasterone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
capitasterone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CHEMBL2087161
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2087161
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEMBL2087161
Cross References
Trusted external identifiers retained for this final record.
Cas
20835-65-8
Herb
HBIN019672
Tcmid
3131
Tcmsp
MOL012287
Sym Map
SMIT13060
Tcm Id
5904
Pub Chem
10129762670697320
Tcmbank
TCMBANKIN025871
Etcm Ingredient
Capitasterone
Itcmdb Generated
ITX-INGREDIENT-1DAF9FA55828
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C29H44O7/c1-6-16-11-24(36-25(33)15(16)2)28(5,34)23-8-10-29(35)18-12-20(30)19-13-21(31)22(32)14-26(19,3)17(18)7-9-27(23,29)4/h12,15-17,19,21-24,31-32,34-35H,6-11,13-14H2,1-5H3/t15?,16?,17-,19-,21+,22-,23-,24+,26+,27+,28+,29+/m0/s1
Mol Wt
504.6640000000002
Cas Id
20835-65-8
Smiles
CCC1CC(OC(=O)C1C)C(C)(C2CCC3(C2(CCC4C3=CC(=O)C5C4(CC(C(C5)O)O)C)C)O)O
Mol Log P
2.919800000000003
Version
v1,v2
In Ch Ikey
GGAHWMQNGYKGTF-KPFQKXPQSA-N
Ob Score
17.0498279217.04982817.05
Suppress
0
Num Hdonors
4
Drug Likeness
0.436
Num Hacceptors
7
Isomeric Smiles
CCC1C[C@@H](OC(=O)C1C)[C@@](C)([C@H]2CC[C@@]3([C@@]2(CC[C@H]4C3=CC(=O)[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O)O)C)C)O)O
Molecule Weight
504.73
Canonical Smiles
CCC1CC(OC(=O)C1C)C(C)(C2CCC3(C2(CCC4C3=CC(=O)C5C4(CC(C(C5)O)O)C)C)O)O
Herb Alias Names
CHEMBL2087161
Molecular Weight
504.310
Molecular Weight
504.66
Molecular Formula
C29H44O7
Molecular Formula
C29H44O7
Molecular Formula
C29H44O7
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.817
Quantitative Estimate Of Drug Likeness（Qed）
0.344