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
- 34193
- Core Entity Id
- 41201
- Source Entity Count
- 1
- Preferred Name
- Sugikurojin d
- Name En
- Pubchem Id
- 11661100
- Smiles Canonical
- CC(C)C1=C(C(=C2C(=C1)C(C(C3C2(CCCC3(C)C)C)OC(=O)C)O)O)OC
- Molecular Formula
- C23H34O5
- Molecular Weight
- 390.5200
- Inchikey
- UHPGCRALOJCSQJ-SPAWWWTRSA-N
- Inchi
- InChI=1S/C23H34O5/c1-12(2)14-11-15-16(18(26)19(14)27-7)23(6)10-8-9-22(4,5)21(23)20(17(15)25)28-13(3)24/h11-12,17,20-21,25-26H,8-10H2,1-7H3/t17-,20+,21+,23-/m1/s1
- Isomeric Smiles
- CC(C)C1=C(C(=C2C(=C1)[C@H]([C@@H]([C@@H]3[C@@]2(CCCC3(C)C)C)OC(=O)C)O)O)OC
- Cas Id
- Ob Score
- Mol Logp
- 4.5869
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7390
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Sugikurojin D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Sugikurojin d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sugikurojin d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
sugikurojin d
Role
preferred
Source
TCMBank
Preferred
Yes
Name
[(4bS,8aS,9R,10R)-4,10-dihydroxy-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(4bS,8aS,9R,10R)-4,10-dihydroxy-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
[(4bS,8aS,9R,10R)-4,10-dihydroxy-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] acetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN045110
Npass
NPC254533
Tcmid
20444
Pub Chem
11661100
Tcmbank
TCMBANKIN048895
Etcm Ingredient
Sugikurojin D
Itcmdb Generated
ITX-INGREDIENT-F5A5564EFD41
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H34O5/c1-12(2)14-11-15-16(18(26)19(14)27-7)23(6)10-8-9-22(4,5)21(23)20(17(15)25)28-13(3)24/h11-12,17,20-21,25-26H,8-10H2,1-7H3/t17-,20+,21+,23-/m1/s1
Mol Wt
390.5200000000001
Smiles
CC(C)C1=C(C(=C2C(=C1)C(C(C3C2(CCCC3(C)C)C)OC(=O)C)O)O)OC
Mol Log P
4.586900000000006
In Ch Ikey
UHPGCRALOJCSQJ-SPAWWWTRSA-N
Mol2 Path
/TCM_database/2007_3d_all/20460.mol2
Reference
1710
Num Hdonors
2
Drug Likeness
0.739
Num Hacceptors
5
Isomeric Smiles
CC(C)C1=C(C(=C2C(=C1)[C@H]([C@@H]([C@@H]3[C@@]2(CCCC3(C)C)C)OC(=O)C)O)O)OC
Canonical Smiles
CC(C)C1=C(C(=C2C(=C1)C(C(C3C2(CCCC3(C)C)C)OC(=O)C)O)O)OC
Herb Alias Names
[(4bS,8aS,9R,10R)-4,10-dihydroxy-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] acetate
Molecular Weight
390.240
Molecular Weight
390.5 g/mol
Molecular Formula
C23H34O5
Molecular Formula
C23H34O5
Molecular Formula
C23H34O5
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.360
Quantitative Estimate Of Drug Likeness（Qed）
0.739