Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 14Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4147
- Core Entity Id
- 7796
- Source Entity Count
- 1
- Preferred Name
- 3beta-hydroxytanshinone iia
- Name En
- Pubchem Id
- 5318350
- Smiles Canonical
- CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCC(C4(C)C)O
- Molecular Formula
- C19H18O4
- Molecular Weight
- 310.3490
- Inchikey
- PTDUBPDLRWKSBQ-ZDUSSCGKSA-N
- Inchi
- InChI=1S/C19H18O4/c1-9-8-23-18-11-4-6-12-10(5-7-13(20)19(12,2)3)15(11)17(22)16(21)14(9)18/h4,6,8,13,20H,5,7H2,1-3H3/t13-/m0/s1
- Isomeric Smiles
- CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CC[C@@H](C4(C)C)O
- Cas Id
- Ob Score
- 20.5280
- Mol Logp
- 3.2187
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.7590
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3Beta-Hydroxytanshinone Iia
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3beta-Hydroxytanshinone IIA
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3beta-Hydroxytanshinone IIA
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3beta-hydroxytanshinone iia
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3beta-hydroxytanshinone iia
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(7S)-7-hydroxy-1,6,6-trimethyl-8,9-dihydro-7H-naphtho(1,2-g)(1)benzofuran-10,11-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(7S)-7-hydroxy-1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(7S)-7-hydroxy-1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
Role
alias
Source
TCMBank
Preferred
No
Name
(7S)-7-hydroxy-1,6,6-trimethyl-8,9-dihydro-7H-naphtho[8,7-g][1]benzoxole-10,11-dione
Role
alias
Source
TCMBank
Preferred
No
Name
(7S)-7-hydroxy-1,6,6-trimethyl-8,9-dihydro-7H-naphtho[8,7-g]benzofuran-10,11-dione
Role
alias
Source
TCMBank
Preferred
No
Name
(7S)-7-hydroxy-1,6,6-trimethyl-8,9-dihydro-7H-naphtho[8,7-g]benzofuran-10,11-quinone
Role
alias
Source
TCMBank
Preferred
No
Name
3-hydroxytanshinone
Role
alias
Source
HERB_v2
Preferred
No
Name
3-hydroxytanshinone
Role
alias
Source
TCMBank
Preferred
No
Name
3-hydroxytanshinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3beta-hydroxytanshinone iia
Role
alias
Source
TCMBank
Preferred
No
Name
3β-hydroxytanshinone iia
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSWQG
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50604712
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50604712
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL377478
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL377478
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL377478
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(7S)-7-hydroxy-1,6,6-trimethyl-8,9-dihydro-7H-naphtho(1,2-g)(1)benzofuran-10,11-dione(7S)-7-hydroxy-1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione(7S)-7-hydroxy-1,6,6-trimethyl-8,9-dihydro-7H-naphtho[8,7-g][1]benzoxole-10,11-dione(7S)-7-hydroxy-1,6,6-trimethyl-8,9-dihydro-7H-naphtho[8,7-g]benzofuran-10,11-dione(7S)-7-hydroxy-1,6,6-trimethyl-8,9-dihydro-7H-naphtho[8,7-g]benzofuran-10,11-quinone3-hydroxytanshinone3β-hydroxytanshinone iiaAC1NSWQGBDBM50604712CHEMBL377478
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008267
Npass
NPC179170
Tcmid
1073631275
Tcmsp
MOL007046
Sym Map
SMIT08558SMIT15917SMIT19265
Pub Chem
5318350
Tcmbank
TCMBANKIN016154
Etcm Ingredient
3beta-Hydroxytanshinone IIA
Itcmdb Generated
ITX-INGREDIENT-44200022A82A
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H18O4/c1-9-8-23-18-11-4-6-12-10(5-7-13(20)19(12,2)3)15(11)17(22)16(21)14(9)18/h4,6,8,13,20H,5,7H2,1-3H3/t13-/m0/s1
Mol Wt
310.349
Smiles
CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCC(C4(C)C)O
Mol Log P
3.218720000000002
Version
v1,v2
In Ch Ikey
PTDUBPDLRWKSBQ-ZDUSSCGKSA-N
Ob Score
20.52820.5281588720.528159
Suppress
1
Num Hdonors
1
Drug Likeness
0.759
Num Hacceptors
4
Isomeric Smiles
CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CC[C@@H](C4(C)C)O
Molecule Weight
310.37
Canonical Smiles
CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCC(C4(C)C)O
Herb Alias Names
3-hydroxytanshinoneCHEMBL377478(7S)-7-hydroxy-1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione(7S)-7-hydroxy-1,6,6-trimethyl-8,9-dihydro-7H-naphtho(1,2-g)(1)benzofuran-10,11-dioneBDBM50604712
Molecular Weight
310.120
Molecular Weight
310.3 g/mol
Molecular Formula
C19H18O4
Molecular Formula
C19H18O4
Molecular Formula
C19H18O4
Num Rotatable Bonds
0
Link Ingredient Id
8558.0
Fda Maximum Daily Dose (Fdamdd)
0.898
Quantitative Estimate Of Drug Likeness（Qed）
0.759