Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35343
- Core Entity Id
- 42473
- Source Entity Count
- 1
- Preferred Name
- Tomentogenin
- Name En
- Pubchem Id
- 101686475
- Smiles Canonical
- CC(C1(CCC2(C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C)O)O)O
- Molecular Formula
- C21H36O5
- Molecular Weight
- 368.5140
- Inchikey
- VLJHJGYZWGQIKC-VBDNBMKMSA-N
- Inchi
- InChI=1S/C21H36O5/c1-12(22)20(25)8-9-21(26)15-5-4-13-10-14(23)6-7-18(13,2)16(15)11-17(24)19(20,21)3/h12-17,22-26H,4-11H2,1-3H3/t12-,13+,14+,15-,16+,17-,18+,19-,20-,21+/m1/s1
- Isomeric Smiles
- C[C@H]([C@@]1(CC[C@]2([C@@]1([C@@H](C[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)O)C)O)O)O
- Cas Id
- Ob Score
- 37.8408
- Mol Logp
- 1.5876
- Num H Donors
- 5
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4840
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tomentogenin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Tomentogenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tomentogenin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tomentogenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
tomentogenin
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN046529
Npass
NPC204939
Tcmid
21421
Tcmsp
MOL005622
Sym Map
SMIT00612
Pub Chem
101686475
Tcmbank
TCMBANKIN007572
Etcm Ingredient
Tomentogenin
Itcmdb Generated
ITX-INGREDIENT-77455CED8271
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C21H36O5/c1-12(22)20(25)8-9-21(26)15-5-4-13-10-14(23)6-7-18(13,2)16(15)11-17(24)19(20,21)3/h12-17,22-26H,4-11H2,1-3H3/t12-,13+,14+,15-,16+,17-,18+,19-,20-,21+/m1/s1
Mol Wt
368.514
Smiles
CC(C1(CCC2(C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C)O)O)O
Mol Log P
1.587600000000001
Version
v1,v2
In Ch Ikey
VLJHJGYZWGQIKC-VBDNBMKMSA-N
Ob Score
37.84077337.8407730537.841
Suppress
0
Num Hdonors
5
Drug Likeness
0.484
Num Hacceptors
5
Isomeric Smiles
C[C@H]([C@@]1(CC[C@]2([C@@]1([C@@H](C[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)O)C)O)O)O
Molecule Weight
368.57
Canonical Smiles
CC(C1(CCC2(C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C)O)O)O
Molecular Weight
368.260
Molecular Weight
368.5 g/mol
Molecule Formula
C21H36O5
Molecular Formula
C21H36O5
Molecular Formula
C21H36O5
Molecular Formula
C21H36O5
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.779
Quantitative Estimate Of Drug Likeness（Qed）
0.484