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
- 32979
- Core Entity Id
- 39849
- Source Entity Count
- 1
- Preferred Name
- Seco-neokadsuranic acid a
- Name En
- Pubchem Id
- 133561680
- Smiles Canonical
- CC(CCC=C(C)C(=O)O)C1CCC2(C3CCC(C(C3=CC2C1=C)(C)CCC(=O)O)C(=C)C)C
- Molecular Formula
- C30H44O4
- Molecular Weight
- 468.6780
- Inchikey
- GXLUGCOZQDLXAJ-KEBDBYFISA-N
- Inchi
- InChI=1S/C30H44O4/c1-18(2)23-11-12-24-26(29(23,6)16-14-27(31)32)17-25-21(5)22(13-15-30(24,25)7)19(3)9-8-10-20(4)28(33)34/h10,17,19,22-25H,1,5,8-9,11-16H2,2-4,6-7H3,(H,31,32)(H,33,34)/b20-10+
- Isomeric Smiles
- CC(CC/C=C(\C)/C(=O)O)C1CCC2(C3CCC(C(C3=CC2C1=C)(C)CCC(=O)O)C(=C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 7.4357
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.2720
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Seco-neokadsuranic acid a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Seco-neokadsuranic acid a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
seco-neokadsuranic acid A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(E)-6-[8-(2-carboxyethyl)-4a,8-dimethyl-1-methylidene-7-prop-1-en-2-yl-2,3,4,4b,5,6,7,9a-octahydrofluoren-2-yl]-2-methylhept-2-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-6-[8-(2-carboxyethyl)-4a,8-dimethyl-1-methylidene-7-prop-1-en-2-yl-2,3,4,4b,5,6,7,9a-octahydrofluoren-2-yl]-2-methylhept-2-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
124817-74-9
Role
alias
Source
HERB_v2
Preferred
No
Name
124817-74-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS037514833
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS037514833
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040760705
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040760705
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-77777
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-77777
Role
alias
Source
itcmdb_public
Preferred
No
Name
Seconeokadsuranic acid A
Role
alias
Source
HERB_v2
Preferred
No
Name
Seconeokadsuranic acid A
Role
alias
Source
itcmdb_public
Preferred
No
Name
seco-neokadsuranicacid a
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(E)-6-[8-(2-carboxyethyl)-4a,8-dimethyl-1-methylidene-7-prop-1-en-2-yl-2,3,4,4b,5,6,7,9a-octahydrofluoren-2-yl]-2-methylhept-2-enoic acid124817-74-9AKOS037514833AKOS040760705DA-77777Seconeokadsuranic acid Aseco-neokadsuranicacid a
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043586
Tcmid
1961434207
Pub Chem
133561680
Tcmbank
TCMBANKIN037150
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H44O4/c1-18(2)23-11-12-24-26(29(23,6)16-14-27(31)32)17-25-21(5)22(13-15-30(24,25)7)19(3)9-8-10-20(4)28(33)34/h10,17,19,22-25H,1,5,8-9,11-16H2,2-4,6-7H3,(H,31,32)(H,33,34)/b20-10+
Mol Wt
468.6780000000003
Smiles
CC(CCC=C(C)C(=O)O)C1CCC2(C3CCC(C(C3=CC2C1=C)(C)CCC(=O)O)C(=C)C)C
Mol Log P
7.435700000000008
In Ch Ikey
GXLUGCOZQDLXAJ-KEBDBYFISA-N
Mol2 Path
/TCM_database/2007_3d_all/19629.mol2
Reference
660, 2436, 2523
Num Hdonors
2
Drug Likeness
0.272
Num Hacceptors
2
Isomeric Smiles
CC(CC/C=C(\C)/C(=O)O)C1CCC2(C3CCC(C(C3=CC2C1=C)(C)CCC(=O)O)C(=C)C)C
Canonical Smiles
CC(CCC=C(C)C(=O)O)C1CCC2(C3CCC(C(C3=CC2C1=C)(C)CCC(=O)O)C(=C)C)C
Herb Alias Names
Seconeokadsuranic acid A124817-74-9(E)-6-[8-(2-carboxyethyl)-4a,8-dimethyl-1-methylidene-7-prop-1-en-2-yl-2,3,4,4b,5,6,7,9a-octahydrofluoren-2-yl]-2-methylhept-2-enoic acidAKOS037514833AKOS040760705DA-77777
Molecular Weight
468.7 g/mol
Molecular Formula
C30H44O4
Molecular Formula
C30H44O4
Num Rotatable Bonds
9