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
- 41898
- Core Entity Id
- 84909
- Source Entity Count
- 1
- Preferred Name
- 3,4-Sec-ogypsogenic acid
- Name En
- Pubchem Id
- 163094721
- Smiles Canonical
- C=C(C(=O)O)[C@H]1CC[C@]2(C)[C@@H](CC=C3[C@@H]4CC(C)(C)CC[C@]4(C(=O)O)CC[C@]32C)[C@@]1(C)CCCO
- Molecular Formula
- C30H46O5
- Molecular Weight
- 487.0000
- Inchikey
- YLIVZGMIFNMQOW-GQPKMBBGSA-N
- Inchi
- InChI=1S/C30H46O5/c1-19(24(32)33)20-10-12-29(6)23(27(20,4)11-7-17-31)9-8-21-22-18-26(2,3)13-15-30(22,25(34)35)16-14-28(21,29)5/h8,20,22-23,31H,1,7,9-18H2,2-6H3,(H,32,33)(H,34,35)/t20-,22+,23+,27+,28-,29-,30+/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 6.0000
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 6
- Drug Likeness
- Polar Surface Area
- 95.0000
- Molecular Volume
- 357.0000
- Alogp
- 6.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3,4-Sec-ogypsogenic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,4-Sec-ogypsogenic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN006086
Etcm Ingredient
3,4-Sec-ogypsogenic acid
Itcmdb Generated
ITX-INGREDIENT-0D33BFA599A1ITX-INGREDIENT-9D8C70A3564C
Attributes
Merged source attributes and domain-specific metadata.
Alog P
6
Smiles
C1([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@](C(O[H])=O)(C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])C3=C([H])C([H])([H])[C@]4([H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])
[C@]([H])(C(C(O[H])=O)=C([H])[H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])O[H])[C@@]13[H]
37 Flag
37
C Count
30
N Count
0
O Count
5
P Count
0
S Count
0
Tcm Name
王不留行
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/2.活血调经药(11-11)/王不留行/3D/3,4-Sec-ogypsogenic acid.mol2
Tcm Name En
WANG BU LIU XING
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
2.活血调经药(11-11)
Num H Donors
3
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating menstruationregulating medicinal
Num H Acceptors
5
Molecular Weight
486.330
Molecular Volume
357
Molecular Weight
487
Molecular Formula
C30H46O5
Molecular Formula
C30H46O5
Num Rotatable Bonds
6
Molecular Polar Surface Area
95
Fda Maximum Daily Dose (Fdamdd)
0.867
Quantitative Estimate Of Drug Likeness（Qed）
0.296