Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12977
- Core Entity Id
- 17592
- Source Entity Count
- 1
- Preferred Name
- Brasiliensophyllicacid c
- Name En
- Pubchem Id
- 44566694
- Smiles Canonical
- CC1C(OC2=C(C1=O)C(=O)C(C(=C2C(CC(=O)O)C3=CC=CC=C3)O)(CCC(=C)C)C=C(C)C)C
- Molecular Formula
- C29H34O6
- Molecular Weight
- 478.5850
- Inchikey
- GZNWWAGBASVLIH-JEHKQGMSSA-N
- Inchi
- InChI=1S/C29H34O6/c1-16(2)12-13-29(15-17(3)4)27(33)23(21(14-22(30)31)20-10-8-7-9-11-20)26-24(28(29)34)25(32)18(5)19(6)35-26/h7-11,15,18-19,21,33H,1,12-14H2,2-6H3,(H,30,31)/t18-,19-,21?,29?/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@H](OC2=C(C1=O)C(=O)C(C(=C2C(CC(=O)O)C3=CC=CC=C3)O)(CCC(=C)C)C=C(C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 5.8266
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.3600
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Brasiliensophyllic acid C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Brasiliensophyllic acid C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Brasiliensophyllicacid c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Brasiliensophyllicacid c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
巴西胡桐
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BA XI HU TONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Brazilian Calaba
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
BRASILIENSOPHYLLIC ACID C
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRASILIENSOPHYLLIC ACID C
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL463706
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL463706
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isobrasiliensophyllic acid C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isobrasiliensophyllicacid c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
isobrasiliensophyllicacid c
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CHEMBL516883
Role
alias
Source
itcmdb_public
Preferred
No
Name
ISOBRASILIENSOPHYLLIC ACID C
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Brasiliensophyllic acid C巴西胡桐BA XI HU TONGBrazilian CalabaCHEMBL463706Isobrasiliensophyllic acid CIsobrasiliensophyllicacid cCHEMBL516883
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018809HBIN030505
Tcmid
259311261
Pub Chem
4456669444566695
Tcmbank
TCMBANKIN012459TCMBANKIN010197TCMBANKIN035733
Etcm Ingredient
Brasiliensophyllic acid CIsobrasiliensophyllic acid C
Itcmdb Generated
ITX-INGREDIENT-3B1E62AD58E4ITX-INGREDIENT-8A9B4B16371BITX-INGREDIENT-BFAEEFEA53D0
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H34O6/c1-16(2)12-13-29(15-17(3)4)27(33)23(21(14-22(30)31)20-10-8-7-9-11-20)26-24(28(29)34)25(32)18(5)19(6)35-26/h7-11,15,18-19,21,33H,1,12-14H2,2-6H3,(H,30,31)/t18-,19-,21?,29?/m1/s1
Mol Wt
478.5850000000003
Smiles
CC1C(OC2=C(C1=O)C(=O)C(C(=C2C(CC(=O)O)C3=CC=CC=C3)O)(CCC(=C)C)C=C(C)C)C
Mol Log P
5.826600000000005
In Ch Ikey
GZNWWAGBASVLIH-JEHKQGMSSA-N
Tcm Name
巴西胡桐
Tcm Name2
BA XI HU TONG
Mol2 Path
/TCM_database/2007_3d_all/02593.mol2
Reference
3019
Num Hdonors
2
Tcm Name En
Brazilian Calaba
Drug Likeness
0.36
Num Hacceptors
5
Isomeric Smiles
C[C@@H]1[C@H](OC2=C(C1=O)C(=O)C(C(=C2C(CC(=O)O)C3=CC=CC=C3)O)(CCC(=C)C)C=C(C)C)C
Canonical Smiles
CC1C(OC2=C(C1=O)C(=O)C(C(=C2C(CC(=O)O)C3=CC=CC=C3)O)(CCC(=C)C)C=C(C)C)C
Herb Alias Names
BRASILIENSOPHYLLIC ACID CCHEMBL463706
Molecular Weight
478.240
Molecular Weight
478.6 g/mol
Molecular Formula
C29H34O6
Molecular Formula
C29H34O6
Molecular Formula
C29H34O6
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.085
Quantitative Estimate Of Drug Likeness（Qed）
0.407