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
- 27310
- Core Entity Id
- 33539
- Source Entity Count
- 1
- Preferred Name
- Neocaesalpin h
- Name En
- Pubchem Id
- 10893432
- Smiles Canonical
- CC1C2CCC3C(C2CC4(C1=CC(=O)O4)O)(CCCC3(C)C(=O)O)C
- Molecular Formula
- C20H28O5
- Molecular Weight
- 348.4390
- Inchikey
- YWQJKAJFLCNHPB-LXTJJRHQSA-N
- Inchi
- InChI=1S/C20H28O5/c1-11-12-5-6-15-18(2,7-4-8-19(15,3)17(22)23)14(12)10-20(24)13(11)9-16(21)25-20/h9,11-12,14-15,24H,4-8,10H2,1-3H3,(H,22,23)/t11-,12+,14+,15-,18-,19-,20-/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@@H]2CC[C@@H]3[C@@]([C@H]2C[C@@]4(C1=CC(=O)O4)O)(CCC[C@@]3(C)C(=O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.1215
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7110
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Neocaesalpin H
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Neocaesalpin H
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Neocaesalpin h
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Neocaesalpin h
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
刺果苏木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CI GUO SU MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Nickernut Caesalpinia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(4R,4aR,6aS,7R,10aR,11aS,11bR)-10a-hydroxy-4,7,11b-trimethyl-9-oxo-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho(2,1-f)(1)benzofuran-4-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4R,4aR,6aS,7R,10aR,11aS,11bR)-10a-hydroxy-4,7,11b-trimethyl-9-oxo-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL468658
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL468658
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dipteryxate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dipteryxate
Role
alias
Source
HERB_v2
Preferred
No
Name
dipteryxic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
dipteryxic acid
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
刺果苏木CI GUO SU MUNickernut Caesalpinia(4R,4aR,6aS,7R,10aR,11aS,11bR)-10a-hydroxy-4,7,11b-trimethyl-9-oxo-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho(2,1-f)(1)benzofuran-4-carboxylic acid(4R,4aR,6aS,7R,10aR,11aS,11bR)-10a-hydroxy-4,7,11b-trimethyl-9-oxo-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4-carboxylic acidCHEMBL468658Dipteryxatedipteryxic acid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036569
Npass
NPC289479
Tcmid
15341
Pub Chem
10893432
Tcmbank
TCMBANKIN043403
Etcm Ingredient
Neocaesalpin H
Itcmdb Generated
ITX-INGREDIENT-0AF1DD293647
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H28O5/c1-11-12-5-6-15-18(2,7-4-8-19(15,3)17(22)23)14(12)10-20(24)13(11)9-16(21)25-20/h9,11-12,14-15,24H,4-8,10H2,1-3H3,(H,22,23)/t11-,12+,14+,15-,18-,19-,20-/m1/s1
Mol Wt
348.4390000000001
Mol Log P
3.121500000000001
In Ch Ikey
YWQJKAJFLCNHPB-LXTJJRHQSA-N
Tcm Name
刺果苏木
Tcm Name2
CI GUO SU MU
Mol2 Path
/TCM_database/2007_3d_all/15349.mol2
Reference
4474
Num Hdonors
2
Tcm Name En
Nickernut Caesalpinia
Drug Likeness
0.711
Num Hacceptors
4
Isomeric Smiles
C[C@@H]1[C@@H]2CC[C@@H]3[C@@]([C@H]2C[C@@]4(C1=CC(=O)O4)O)(CCC[C@@]3(C)C(=O)O)C
Canonical Smiles
CC1C2CCC3C(C2CC4(C1=CC(=O)O4)O)(CCCC3(C)C(=O)O)C
Herb Alias Names
dipteryxic acid(4R,4aR,6aS,7R,10aR,11aS,11bR)-10a-hydroxy-4,7,11b-trimethyl-9-oxo-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4-carboxylic acidDipteryxate(4R,4aR,6aS,7R,10aR,11aS,11bR)-10a-hydroxy-4,7,11b-trimethyl-9-oxo-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho(2,1-f)(1)benzofuran-4-carboxylic acidCHEMBL468658
Molecular Weight
348.190
Molecular Weight
348.4 g/mol
Molecular Formula
C20H28O5
Molecular Formula
C20H28O5
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.297
Quantitative Estimate Of Drug Likeness（Qed）
0.561